2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one

C21H19N3O2 — CID 135222105

IUPAC2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one
SMILESCC#Cc1coc2cc3ccc(C4(C)CC(=O)N(C)C(N)=N4)cc3cc12
InChIInChI=1S/C21H19N3O2/c1-4-5-14-12-26-18-10-13-6-7-16(8-15(13)9-17(14)18)21(2)11-19(25)24(3)20(22)23-21/h6-10,12H,11H2,1-3H3,(H2,22,23)
InChIKeyVWVHJYTVFOEVAT-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.35
Rot. Bonds1

About 2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one

2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one (PubChem CID 135222105) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one
PubChem CID135222105
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one
SMILESCC#Cc1coc2cc3ccc(C4(C)CC(=O)N(C)C(N)=N4)cc3cc12
InChIInChI=1S/C21H19N3O2/c1-4-5-14-12-26-18-10-13-6-7-16(8-15(13)9-17(14)18)21(2)11-19(25)24(3)20(22)23-21/h6-10,12H,11H2,1-3H3,(H2,22,23)
InChIKeyVWVHJYTVFOEVAT-UHFFFAOYSA-N
XLogP3.35
TPSA71.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,6,6-trimethyl-1,1-dioxo-3-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-2H-1,4-thiazin-5-amine
CID 135222075
2-amino-3,6-dimethyl-6-(9-oxo-6-prop-1-ynylfluoren-3-yl)-5H-pyrimidin-4-one
CID 135222007
(6S)-2-amino-3,6-dimethyl-6-(5-oxo-8-prop-1-ynyldibenzothiophen-2-yl)-5H-pyrimidin-4-one
CID 140886467
(6S)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one
CID 122647890
(6R)-2-amino-3,6-dimethyl-6-[2-(2-methylpent-3-yn-2-yl)-3H-benzimidazol-5-yl]-5H-pyrimidin-4-one
CID 122641617
2-amino-6-(3-bromophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 23731035
(6S)-2-amino-3,6-dimethyl-6-(3-methyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
CID 59387047
N-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetamide
CID 143213303
(6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59386823
2-amino-3,6-dimethyl-6-(5-prop-1-ynyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-5H-pyrimidin-4-one
CID 135222114
(6S)-2-amino-6-[8-(2-cyclopropylethynyl)dibenzothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 122647732
N-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]formamide
CID 143213351

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one (CID 135222105) is 2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one is CC#Cc1coc2cc3ccc(C4(C)CC(=O)N(C)C(N)=N4)cc3cc12.
What is the InChIKey of 2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one?
The InChIKey is VWVHJYTVFOEVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-4-5-14-12-26-18-10-13-6-7-16(8-15(13)9-17(14)18)21(2)11-19(25)24(3)20(22)23-21/h6-10,12H,11H2,1-3H3,(H2,22,23).
What are the key properties of 2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one?
2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one has a molecular weight of 345.40 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,6-dimethyl-6-(3-prop-1-ynylbenzo[f][1]benzofuran-6-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 135222105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).